4-benzyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase ID: 588918
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: c1(nc(on1)CN1CCC(Cc2ccccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O4/c1-28-20-10-9-19(22(29-2)23(20)30-3)24-25-21(31-26-24)16-27-13-11-18(12-14-27)15-17-7-5-4-6-8-17/h4-10,18H,11-16H2,1-3H3
• InChIKey: JNNDYUQNKMCZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 4-benzyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• Synonyms: 4-benzyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2450502
• LogD (pH = 7.4): 3.9251807
• Log P: 4.3397202
• Molar Refractivity: 130.7311 cm^3
• Polarizability: 46.479733 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.42
• LOG S: -3.92
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5